[(4R)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[[(3Z)-3-(dimethylaminomethylidene)-2-oxo-1H-indol-5-yl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate

C32H42N4O8S — CID 11399522

About [(4R)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[[(3Z)-3-(dimethylaminomethylidene)-2-oxo-1H-indol-5-yl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate

[(4R)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[[(3Z)-3-(dimethylaminomethylidene)-2-oxo-1H-indol-5-yl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (PubChem CID 11399522) has the molecular formula C32H42N4O8S and a molecular weight of 642.78 g/mol. Its IUPAC name is [(4R)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[[(3Z)-3-(dimethylaminomethylidene)-2-oxo-1H-indol-5-yl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate.

Molecular Properties

• Compound Name: [(4R)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[[(3Z)-3-(dimethylaminomethylidene)-2-oxo-1H-indol-5-yl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
• PubChem CID: 11399522
• Molecular Formula: C32H42N4O8S
• Molecular Weight: 642.78 g/mol
• Exact Mass: 642.27
• IUPAC Name: [(4R)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[[(3Z)-3-(dimethylaminomethylidene)-2-oxo-1H-indol-5-yl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
• SMILES: CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1COC2OCCC21)S(=O)(=O)c1ccc2c(c1)/C(=C/N(C)C)C(=O)N2
• InChI: InChI=1S/C32H42N4O8S/c1-20(2)16-36(45(40,41)22-10-11-26-24(15-22)25(17-35(3)4)30(38)33-26)18-28(37)27(14-21-8-6-5-7-9-21)34-32(39)44-29-19-43-31-23(29)12-13-42-31/h5-11,15,17,20,23,27-29,31,37H,12-14,16,18-19H2,1-4H3,(H,33,38)(H,34,39)/b25-17-/t23?,27-,28+,29-,31?/m0/s1
• InChIKey: ZYHBLSYDHWHUPE-QVHRSOROSA-N
• XLogP: 2.65
• TPSA: 146.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	642.78
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(4R)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[[(3Z)-3-(dimethylaminomethylidene)-2-oxo-1H-indol-5-yl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?

The IUPAC name of [(4R)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[[(3Z)-3-(dimethylaminomethylidene)-2-oxo-1H-indol-5-yl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (CID 11399522) is [(4R)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[[(3Z)-3-(dimethylaminomethylidene)-2-oxo-1H-indol-5-yl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate.

What is the SMILES notation for [(4R)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[[(3Z)-3-(dimethylaminomethylidene)-2-oxo-1H-indol-5-yl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?

The canonical SMILES for [(4R)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[[(3Z)-3-(dimethylaminomethylidene)-2-oxo-1H-indol-5-yl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1COC2OCCC21)S(=O)(=O)c1ccc2c(c1)/C(=C/N(C)C)C(=O)N2.

What is the InChIKey of [(4R)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[[(3Z)-3-(dimethylaminomethylidene)-2-oxo-1H-indol-5-yl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?

The InChIKey is ZYHBLSYDHWHUPE-QVHRSOROSA-N. The full InChI is InChI=1S/C32H42N4O8S/c1-20(2)16-36(45(40,41)22-10-11-26-24(15-22)25(17-35(3)4)30(38)33-26)18-28(37)27(14-21-8-6-5-7-9-21)34-32(39)44-29-19-43-31-23(29)12-13-42-31/h5-11,15,17,20,23,27-29,31,37H,12-14,16,18-19H2,1-4H3,(H,33,38)(H,34,39)/b25-17-/t23?,27-,28+,29-,31?/m0/s1.

What are the key properties of [(4R)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[[(3Z)-3-(dimethylaminomethylidene)-2-oxo-1H-indol-5-yl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?

[(4R)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[[(3Z)-3-(dimethylaminomethylidene)-2-oxo-1H-indol-5-yl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate has a molecular weight of 642.78 g/mol, XLogP of 2.65, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(4R)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[[(3Z)-3-(dimethylaminomethylidene)-2-oxo-1H-indol-5-yl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 11399522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).